N'-(2-aminophenyl)-N-[[3-[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide

C52H72N4O5 — CID 4288744

About N'-(2-aminophenyl)-N-[[3-[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide

N'-(2-aminophenyl)-N-[[3-[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide (PubChem CID 4288744) has the molecular formula C52H72N4O5 and a molecular weight of 833.17 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[[3-[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide.

Molecular Properties

• Compound Name: N'-(2-aminophenyl)-N-[[3-[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide
• PubChem CID: 4288744
• Molecular Formula: C52H72N4O5
• Molecular Weight: 833.17 g/mol
• Exact Mass: 832.55
• IUPAC Name: N'-(2-aminophenyl)-N-[[3-[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide
• SMILES: CCCCCCCCN(CCCCCCCC)CC1CC(c2ccc(CO)cc2)OC(c2ccc(-c3cccc(CNC(=O)CCCC(=O)Nc4ccccc4N)c3)cc2)O1
• InChI: InChI=1S/C52H72N4O5/c1-3-5-7-9-11-15-33-56(34-16-12-10-8-6-4-2)38-46-36-49(43-27-25-40(39-57)26-28-43)61-52(60-46)44-31-29-42(30-32-44)45-20-17-19-41(35-45)37-54-50(58)23-18-24-51(59)55-48-22-14-13-21-47(48)53/h13-14,17,19-22,25-32,35,46,49,52,57H,3-12,15-16,18,23-24,33-34,36-39,53H2,1-2H3,(H,54,58)(H,55,59)
• InChIKey: CVZIYHQRGJIKKS-UHFFFAOYSA-N
• XLogP: 11.42
• TPSA: 126.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 27
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.17
LogP ≤ 5	11.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-(2-aminophenyl)-N-[[3-[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide?

The IUPAC name of N'-(2-aminophenyl)-N-[[3-[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide (CID 4288744) is N'-(2-aminophenyl)-N-[[3-[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide.

What is the SMILES notation for N'-(2-aminophenyl)-N-[[3-[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide?

The canonical SMILES for N'-(2-aminophenyl)-N-[[3-[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide is CCCCCCCCN(CCCCCCCC)CC1CC(c2ccc(CO)cc2)OC(c2ccc(-c3cccc(CNC(=O)CCCC(=O)Nc4ccccc4N)c3)cc2)O1.

What is the InChIKey of N'-(2-aminophenyl)-N-[[3-[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide?

The InChIKey is CVZIYHQRGJIKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H72N4O5/c1-3-5-7-9-11-15-33-56(34-16-12-10-8-6-4-2)38-46-36-49(43-27-25-40(39-57)26-28-43)61-52(60-46)44-31-29-42(30-32-44)45-20-17-19-41(35-45)37-54-50(58)23-18-24-51(59)55-48-22-14-13-21-47(48)53/h13-14,17,19-22,25-32,35,46,49,52,57H,3-12,15-16,18,23-24,33-34,36-39,53H2,1-2H3,(H,54,58)(H,55,59).

What are the key properties of N'-(2-aminophenyl)-N-[[3-[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide?

N'-(2-aminophenyl)-N-[[3-[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide has a molecular weight of 833.17 g/mol, XLogP of 11.42, 27 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-aminophenyl)-N-[[3-[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide is sourced from PubChem (CID 4288744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).